3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide

C13H18ClNO4S — CID 107090640

IUPAC3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-15(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-16)13(14)8-12/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyXEFDFVWWGOTQLM-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.63
Rot. Bonds4

About 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide

3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 107090640) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID107090640
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-15(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-16)13(14)8-12/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyXEFDFVWWGOTQLM-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090975
3-chloro-N-(cyclopentylmethyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090781
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
5,6-dichloro-N-methyl-N-(oxan-4-yl)pyridine-3-sulfonamide
CID 64607393
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
3-amino-5-chloro-N,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610678
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
3-chloro-N-(4-fluorophenyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090740
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 107090640) is 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide is CN(C1CCOCC1)S(=O)(=O)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is XEFDFVWWGOTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-15(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-16)13(14)8-12/h2-3,8,11,16H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 107090640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).